This is a (large!) plain text file with 5 columns:
serial num, acid smiles, amine smiles, aldehyde smiles, isonitrile
smiles
Note that the SMILES have a ring closure symbol at the end (%90, %91
etc). To get the original smiles, you should just add the
corresponding group.
So for example, the amine entry represented by C%91 can be rewritten
to CN and the aldehyde written as c1ccc(cc1)%92 would be rewritten as
c1ccc(cc1)C=O
You can probably do a quick search and replace: %91 -> N, %92 -> C=O,
%93 -> [N+]#[C-] and %90 -> C(=O)O
So for a given docking result, look up the serial number in the 'Name'
column and use the serial number to look up the regeants.
Description
Ugi combinatorial library based on starting materials in the Bradley lab with plenty availableSize
71442Algorithm
Guha Web ServiceInput Files
SMILESNote: Incorrect smiles for 1-Pyrenebutanoic acid
Output Files
SMILESlist with corresponding starting materials
This is a (large!) plain text file with 5 columns:
serial num, acid smiles, amine smiles, aldehyde smiles, isonitrile
smiles
Note that the SMILES have a ring closure symbol at the end (%90, %91
etc). To get the original smiles, you should just add the
corresponding group.
So for example, the amine entry represented by C%91 can be rewritten
to CN and the aldehyde written as c1ccc(cc1)%92 would be rewritten as
c1ccc(cc1)C=O
You can probably do a quick search and replace: %91 -> N, %92 -> C=O,
%93 -> [N+]#[C-] and %90 -> C(=O)O
So for a given docking result, look up the serial number in the 'Name'
column and use the serial number to look up the regeants.